{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 402596
• 分子式: C22H33N5O3S
• 平均质量: 447.59412
• 单一同位素质量: 447.23041094
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(Cc1nc2c([nH]1)c(ccc2)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(Cc1nc2c([nH]1)c(C)ccc2)C
• InChI: InChI=1S/C22H33N5O3S/c1-16-8-7-9-18-20(16)25-19(24-18)14-26(5)13-17-12-23-21(27(17)10-11-30-6)31(28,29)15-22(2,3)4/h7-9,12H,10-11,13-15H2,1-6H3,(H,24,25)
• InChIKey: XRYNHAWKONRKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.864899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4217813
• LogD (pH = 7.4): 2.7816665
• Log P: 2.7892451
• 摩尔折射率: 122.8007 cm^3
• 极化性: 49.360207 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.15
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 9